methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate

C18H21NO8 — CID 118723861

IUPACmethyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1[nH]c2ccccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H21NO8/c1-25-13(21)7-6-11-17(9-4-2-3-5-10(9)19-11)27-18-16(24)15(23)14(22)12(8-20)26-18/h2-7,12,14-16,18-20,22-24H,8H2,1H3/b7-6+/t12-,14-,15+,16-,18+/m1/s1
InChIKeyLLPDBOYFWRDKEB-GYCGVBOISA-N
MW379.37 g/mol
LogP-0.47
Rot. Bonds5

About methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate

methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate (PubChem CID 118723861) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate
PubChem CID118723861
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Namemethyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1[nH]c2ccccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H21NO8/c1-25-13(21)7-6-11-17(9-4-2-3-5-10(9)19-11)27-18-16(24)15(23)14(22)12(8-20)26-18/h2-7,12,14-16,18-20,22-24H,8H2,1H3/b7-6+/t12-,14-,15+,16-,18+/m1/s1
InChIKeyLLPDBOYFWRDKEB-GYCGVBOISA-N
XLogP-0.47
TPSA141.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate (CID 118723861) is methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate is COC(=O)/C=C/c1[nH]c2ccccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate?
The InChIKey is LLPDBOYFWRDKEB-GYCGVBOISA-N. The full InChI is InChI=1S/C18H21NO8/c1-25-13(21)7-6-11-17(9-4-2-3-5-10(9)19-11)27-18-16(24)15(23)14(22)12(8-20)26-18/h2-7,12,14-16,18-20,22-24H,8H2,1H3/b7-6+/t12-,14-,15+,16-,18+/m1/s1.
What are the key properties of methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate?
methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate has a molecular weight of 379.37 g/mol, XLogP of -0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-2-yl]prop-2-enoate is sourced from PubChem (CID 118723861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).